#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316556
loop_
_publ_author_name
'Sung Ok Kang'
'Victor W. Day'
'Kristin Bowman-James'
_publ_contact_author
; 
   Prof. Kristin Bowman-James 
   Department of Chemistry -- University of Kansas
   Malott Hall
   1251 Wescoe Hall Dr, Rm 2010 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644278
_publ_section_title
;
 Tricyclic Host for Linear Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8629
_journal_page_last               8636
_journal_paper_doi               10.1021/ic1013297
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C48 H88 N16 O28 S2'
_chemical_formula_weight         1401.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                115.878(3)
_cell_angle_beta                 90.825(3)
_cell_angle_gamma                94.490(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2593(12)
_cell_length_b                   14.412(2)
_cell_length_c                   14.453(2)
_cell_measurement_reflns_used    1224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1540.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SAMRT APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11265
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1366P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                2832
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1013297_si_002_1.cif
_cod_data_source_block           Cmplx[1SO4-H2O]_k50b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1540.8(4)
_cod_database_code               4316556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0145(5) 0.4800(3) 0.7973(3) 0.0388(11) Uani 1 1 d . . .
O2 O 0.2060(5) -0.0258(3) 0.5229(3) 0.0383(11) Uani 1 1 d . . .
O3 O 0.4967(5) 0.1766(4) 0.7325(4) 0.0482(12) Uani 1 1 d . . .
O4 O 0.2177(6) 0.6673(4) 0.9959(4) 0.0497(12) Uani 1 1 d . . .
N1 N 0.3282(7) 0.6724(4) 0.6842(4) 0.0289(12) Uani 1 1 d . . .
H1N H 0.427(8) 0.691(5) 0.688(5) 0.032(18) Uiso 1 1 d . . .
C2 C 0.2963(7) 0.5577(4) 0.6462(5) 0.0295(14) Uani 1 1 d . . .
H2A H 0.3554 0.5366 0.6929 0.035 Uiso 1 1 calc R . .
H2B H 0.3400 0.5228 0.5771 0.035 Uiso 1 1 calc R . .
C3 C 0.1155(7) 0.5208(5) 0.6393(5) 0.0387(16) Uani 1 1 d . . .
H3A H 0.0609 0.5719 0.6978 0.046 Uiso 1 1 calc R . .
H3B H 0.0634 0.5150 0.5747 0.046 Uiso 1 1 calc R . .
N4 N 0.0977(6) 0.4213(4) 0.6416(4) 0.0334(12) Uani 1 1 d . . .
H4N H 0.1281 0.3667 0.5890 0.040 Uiso 1 1 calc R . .
C5 C 0.0357(7) 0.4098(5) 0.7222(5) 0.0299(14) Uani 1 1 d . . .
C6 C 0.0326(7) 0.3019(5) 0.7143(5) 0.0322(15) Uani 1 1 d . . .
N7 N 0.0977(6) 0.2319(4) 0.6307(4) 0.0310(12) Uani 1 1 d . . .
C8 C -0.0324(7) 0.2792(5) 0.7901(5) 0.0361(15) Uani 1 1 d . . .
H8 H -0.0803 0.3304 0.8469 0.043 Uiso 1 1 calc R . .
C9 C -0.0262(7) 0.1806(5) 0.7815(5) 0.0404(17) Uani 1 1 d . . .
H9 H -0.0696 0.1628 0.8327 0.048 Uiso 1 1 calc R . .
C10 C 0.0434(7) 0.1080(5) 0.6978(5) 0.0378(16) Uani 1 1 d . . .
H10 H 0.0516 0.0401 0.6915 0.045 Uiso 1 1 calc R . .
C11 C 0.1014(7) 0.1358(5) 0.6230(5) 0.0329(15) Uani 1 1 d . . .
C12 C 0.1748(7) 0.0596(5) 0.5300(5) 0.0350(15) Uani 1 1 d . . .
N13 N 0.2083(6) 0.0929(4) 0.4587(4) 0.0341(13) Uani 1 1 d . . .
H13N H 0.1678 0.1494 0.4635 0.041 Uiso 1 1 calc R . .
C14 C 0.3101(7) 0.0384(5) 0.3729(5) 0.0361(15) Uani 1 1 d . . .
H14A H 0.2793 0.0530 0.3144 0.043 Uiso 1 1 calc R . .
H14B H 0.2882 -0.0371 0.3501 0.043 Uiso 1 1 calc R . .
C15 C 0.4887(7) 0.0686(5) 0.3996(5) 0.0343(15) Uani 1 1 d . . .
H15A H 0.5504 0.0209 0.3428 0.041 Uiso 1 1 calc R . .
H15B H 0.5175 0.0607 0.4623 0.041 Uiso 1 1 calc R . .
N16 N 0.5386(6) 0.1780(4) 0.4180(4) 0.0276(12) Uani 1 1 d . . .
H16N H 0.462(8) 0.195(5) 0.381(5) 0.05(2) Uiso 1 1 d . . .
C17 C 0.5185(7) 0.2562(5) 0.5281(4) 0.0304(14) Uani 1 1 d . . .
H17A H 0.4093 0.2409 0.5484 0.036 Uiso 1 1 calc R . .
H17B H 0.5222 0.3260 0.5304 0.036 Uiso 1 1 calc R . .
C18 C 0.6447(8) 0.2589(5) 0.6072(5) 0.0382(16) Uani 1 1 d . . .
H18A H 0.6619 0.1877 0.5963 0.046 Uiso 1 1 calc R . .
H18B H 0.7498 0.2936 0.6015 0.046 Uiso 1 1 calc R . .
N19 N 0.5824(6) 0.3156(4) 0.7064(4) 0.0363(13) Uani 1 1 d . . .
H19N H 0.5972 0.3837 0.7346 0.044 Uiso 1 1 calc R . .
C20 C 0.5039(8) 0.2713(5) 0.7577(5) 0.0391(16) Uani 1 1 d . . .
C21 C 0.4125(7) 0.3402(5) 0.8470(5) 0.0344(15) Uani 1 1 d . . .
N22 N 0.4041(6) 0.4370(4) 0.8570(4) 0.0363(13) Uani 1 1 d . . .
C23 C 0.3349(8) 0.3053(6) 0.9122(5) 0.0419(17) Uani 1 1 d . . .
H23 H 0.3446 0.2370 0.9043 0.050 Uiso 1 1 calc R . .
C24 C 0.2439(8) 0.3707(5) 0.9882(5) 0.0424(17) Uani 1 1 d . . .
H24 H 0.1891 0.3483 1.0333 0.051 Uiso 1 1 calc R . .
C25 C 0.2338(8) 0.4702(5) 0.9977(5) 0.0422(17) Uani 1 1 d . . .
H25 H 0.1708 0.5169 1.0490 0.051 Uiso 1 1 calc R . .
C26 C 0.3166(7) 0.5004(5) 0.9315(4) 0.0336(15) Uani 1 1 d . . .
C27 C 0.3092(8) 0.6076(5) 0.9379(5) 0.0387(16) Uani 1 1 d . . .
N28 N 0.4071(6) 0.6299(4) 0.8768(4) 0.0352(13) Uani 1 1 d . . .
H28N H 0.4695 0.5829 0.8374 0.042 Uiso 1 1 calc R . .
C29 C 0.4149(8) 0.7284(5) 0.8726(5) 0.0379(16) Uani 1 1 d . . .
H29A H 0.5261 0.7439 0.8553 0.046 Uiso 1 1 calc R . .
H29B H 0.3970 0.7827 0.9422 0.046 Uiso 1 1 calc R . .
C30 C 0.2943(8) 0.7358(5) 0.7962(4) 0.0343(15) Uani 1 1 d . . .
H30A H 0.1839 0.7127 0.8083 0.041 Uiso 1 1 calc R . .
H30B H 0.2948 0.8093 0.8097 0.041 Uiso 1 1 calc R . .
C31 C 0.2408(7) 0.7069(5) 0.6138(5) 0.0304(14) Uani 1 1 d . . .
H31A H 0.1238 0.7059 0.6276 0.036 Uiso 1 1 calc R . .
H31B H 0.2510 0.6549 0.5419 0.036 Uiso 1 1 calc R . .
C32 C 0.7032(7) 0.1872(4) 0.3790(5) 0.0292(14) Uani 1 1 d . . .
H32A H 0.7026 0.1357 0.3059 0.035 Uiso 1 1 calc R . .
H32B H 0.7838 0.1690 0.4181 0.035 Uiso 1 1 calc R . .
S S 0.22546(18) 0.30571(12) 0.35510(12) 0.0308(4) Uani 1 1 d . . .
O11 O 0.1647(5) 0.2790(3) 0.4358(3) 0.0361(11) Uani 1 1 d . . .
O12 O 0.3644(5) 0.2437(4) 0.3079(3) 0.0432(12) Uani 1 1 d . . .
O13 O 0.1005(5) 0.2803(3) 0.2734(3) 0.0323(10) Uani 1 1 d . . .
O14 O 0.2854(6) 0.4155(3) 0.3985(3) 0.0472(12) Uani 1 1 d . . .
O1W O 0.7428(15) -0.0254(8) 0.0707(7) 0.177(5) Uani 1 1 d . . .
H1W1 H 0.6577 -0.0393 0.0955 0.212 Uiso 1 1 d . . .
H1W2 H 0.7667 0.0027 0.0322 0.212 Uiso 1 1 d . . .
O2W O 0.4773(12) -0.0685(7) 0.1480(5) 0.136(3) Uani 1 1 d . . .
H2W1 H 0.4836 -0.1013 0.1836 0.163 Uiso 1 1 d . . .
H2W2 H 0.3887 -0.0675 0.1195 0.163 Uiso 1 1 d . . .
O3W O 0.1861(10) -0.0629(7) 0.0535(6) 0.128(3) Uani 1 1 d . . .
H3W1 H 0.1262 -0.0256 0.0987 0.154 Uiso 1 1 d . . .
H3W2 H 0.1059 -0.1046 0.0203 0.154 Uiso 1 1 d . . .
O4W O -0.0021(8) 0.0639(5) 0.2067(5) 0.0857(19) Uani 1 1 d . . .
H4W1 H 0.0267 0.1270 0.2257 0.103 Uiso 1 1 d . . .
H4W2 H -0.0822 0.0368 0.1643 0.103 Uiso 1 1 d . . .
O5W O 0.0757(13) 0.2049(7) 0.0587(5) 0.162(4) Uani 1 1 d . . .
H5W1 H 0.0844 0.2261 0.1229 0.194 Uiso 1 1 d . . .
H5W2 H 0.1270 0.1541 0.0231 0.194 Uiso 1 1 d . . .
O6W O 0.3248(5) 0.4731(4) 0.2472(3) 0.0452(12) Uani 1 1 d . . .
H6W1 H 0.2340 0.4915 0.2370 0.054 Uiso 1 1 d . . .
H6W2 H 0.3038 0.4588 0.2960 0.054 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C31 110.2(4) . . ?
C2 N1 C30 114.9(5) . . ?
C31 N1 C30 112.1(4) . . ?
C2 N1 H1N 112(4) . . ?
C31 N1 H1N 109(4) . . ?
C30 N1 H1N 98(4) . . ?
N1 C2 C3 113.4(5) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N4 C3 C2 109.8(5) . . ?
N4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
N4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 N4 C3 121.8(5) . . ?
C5 N4 H4N 119.1 . . ?
C3 N4 H4N 119.1 . . ?
O1 C5 N4 124.0(6) . . ?
O1 C5 C6 121.0(5) . . ?
N4 C5 C6 114.9(5) . . ?
N7 C6 C8 123.5(6) . . ?
N7 C6 C5 115.9(5) . . ?
C8 C6 C5 120.6(6) . . ?
C11 N7 C6 117.3(5) . . ?
C6 C8 C9 118.4(6) . . ?
C6 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N7 C11 C10 122.6(6) . . ?
N7 C11 C12 116.5(5) . . ?
C10 C11 C12 120.9(6) . . ?
O2 C12 N13 123.9(6) . . ?
O2 C12 C11 121.5(6) . . ?
N13 C12 C11 114.5(5) . . ?
C12 N13 C14 122.2(5) . . ?
C12 N13 H13N 118.9 . . ?
C14 N13 H13N 118.9 . . ?
N13 C14 C15 113.3(5) . . ?
N13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 N16 112.9(5) . . ?
C14 C15 H15A 109.0 . . ?
N16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
N16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C32 N16 C15 111.4(4) . . ?
C32 N16 C17 114.4(5) . . ?
C15 N16 C17 112.7(4) . . ?
C32 N16 H16N 109(4) . . ?
C15 N16 H16N 107(4) . . ?
C17 N16 H16N 102(4) . . ?
N16 C17 C18 115.3(5) . . ?
N16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
N16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N19 C18 C17 106.6(5) . . ?
N19 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
N19 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C20 N19 C18 123.6(6) . . ?
C20 N19 H19N 118.2 . . ?
C18 N19 H19N 118.2 . . ?
O3 C20 N19 123.4(6) . . ?
O3 C20 C21 120.0(6) . . ?
N19 C20 C21 116.5(6) . . ?
N22 C21 C23 122.1(6) . . ?
N22 C21 C20 115.5(6) . . ?
C23 C21 C20 122.4(6) . . ?
C26 N22 C21 118.4(5) . . ?
C24 C23 C21 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N22 C26 C25 122.6(6) . . ?
N22 C26 C27 116.0(5) . . ?
C25 C26 C27 121.3(6) . . ?
O4 C27 N28 124.2(6) . . ?
O4 C27 C26 120.8(6) . . ?
N28 C27 C26 115.0(5) . . ?
C27 N28 C29 122.4(5) . . ?
C27 N28 H28N 118.8 . . ?
C29 N28 H28N 118.8 . . ?
N28 C29 C30 115.7(5) . . ?
N28 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
N28 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
N1 C30 C29 114.5(5) . . ?
N1 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N1 C31 C32 117.3(5) . 2_666 ?
N1 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 2_666 . ?
N1 C31 H31B 108.0 . . ?
C32 C31 H31B 108.0 2_666 . ?
H31A C31 H31B 107.2 . . ?
N16 C32 C31 115.4(5) . 2_666 ?
N16 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 2_666 . ?
N16 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 2_666 . ?
H32A C32 H32B 107.5 . . ?
O13 S O11 111.1(2) . . ?
O13 S O14 110.8(3) . . ?
O11 S O14 110.6(3) . . ?
O13 S O12 107.4(2) . . ?
O11 S O12 109.0(2) . . ?
O14 S O12 107.9(3) . . ?
H1W1 O1W H1W2 136.6 . . ?
H2W1 O2W H2W2 121.4 . . ?
H3W1 O3W H3W2 91.4 . . ?
H4W1 O4W H4W2 117.9 . . ?
H5W1 O5W H5W2 116.7 . . ?
H6W1 O6W H6W2 100.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.222(7) . ?
O2 C12 1.237(7) . ?
O3 C20 1.246(8) . ?
O4 C27 1.226(7) . ?
N1 C2 1.496(7) . ?
N1 C31 1.510(7) . ?
N1 C30 1.514(7) . ?
N1 H1N 0.84(6) . ?
C2 C3 1.532(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.445(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.349(7) . ?
N4 H4N 0.8800 . ?
C5 C6 1.508(8) . ?
C6 N7 1.344(8) . ?
C6 C8 1.376(8) . ?
N7 C11 1.343(7) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.490(9) . ?
C12 N13 1.338(8) . ?
N13 C14 1.465(7) . ?
N13 H13N 0.8800 . ?
C14 C15 1.500(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.502(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C32 1.497(7) . ?
N16 C17 1.518(7) . ?
N16 H16N 0.93(7) . ?
C17 C18 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.433(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.320(8) . ?
N19 H19N 0.8800 . ?
C20 C21 1.499(9) . ?
C21 N22 1.346(8) . ?
C21 C23 1.390(9) . ?
N22 C26 1.335(7) . ?
C23 C24 1.376(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.513(9) . ?
C27 N28 1.329(7) . ?
N28 C29 1.444(8) . ?
N28 H28N 0.8800 . ?
C29 C30 1.520(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(8) 2_666 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C31 1.518(8) 2_666 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
S O13 1.457(4) . ?
S O11 1.462(4) . ?
S O14 1.464(5) . ?
S O12 1.494(4) . ?
O1W H1W1 0.8423 . ?
O1W H1W2 0.8375 . ?
O2W H2W1 0.8400 . ?
O2W H2W2 0.8389 . ?
O3W H3W1 0.8397 . ?
O3W H3W2 0.8402 . ?
O4W H4W1 0.8404 . ?
O4W H4W2 0.8403 . ?
O5W H5W1 0.8402 . ?
O5W H5W2 0.8399 . ?
O6W H6W1 0.8469 . ?
O6W H6W2 0.8338 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O12 0.84(6) 1.88(6) 2.704(7) 168(6) 2_666
N1 H1N S 0.84(6) 2.94(6) 3.748(6) 162(5) 2_666
N4 H4N O11 0.88 2.06 2.874(7) 154.2 .
N13 H13N O11 0.88 2.08 2.891(6) 153.6 .
N16 H16N O12 0.93(7) 1.73(7) 2.638(6) 165(6) .
N16 H16N S 0.93(7) 2.74(7) 3.611(5) 156(5) .
N19 H19N O6W 0.88 2.01 2.854(7) 159.3 2_666
N28 H28N O6W 0.88 2.11 2.937(7) 156.5 2_666
O1W H1W1 O2W 0.84 1.79 2.628(14) 179.9 .
O1W H1W2 O3W 0.84 1.83 2.664(11) 178.6 2_655
O2W H2W1 O3 0.84 1.96 2.801(9) 178.8 2_656
O2W H2W2 O3W 0.84 1.93 2.773(12) 178.9 .
O3W H3W1 O4W 0.84 1.93 2.770(10) 177.2 .
O3W H3W2 O5W 0.84 1.95 2.793(13) 178.2 2
O4W H4W1 O13 0.84 2.04 2.883(7) 178.8 .
O4W H4W1 S 0.84 2.81 3.551(6) 148.8 .
O4W H4W2 O1W 0.84 1.85 2.685(12) 178.7 1_455
O5W H5W1 O13 0.84 1.96 2.802(8) 177.8 .
O5W H5W2 O1W 0.84 2.14 2.983(17) 178.7 2_655
O6W H6W1 O1 0.85 1.99 2.836(6) 174.2 2_566
O6W H6W2 O14 0.83 1.85 2.672(6) 171.0 .
O6W H6W2 S 0.83 2.73 3.455(4) 146.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N1 C2 C3 -59.2(6) . . . . ?
C30 N1 C2 C3 68.6(6) . . . . ?
N1 C2 C3 N4 -157.9(5) . . . . ?
C2 C3 N4 C5 111.8(6) . . . . ?
C3 N4 C5 O1 2.3(9) . . . . ?
C3 N4 C5 C6 -177.4(5) . . . . ?
O1 C5 C6 N7 -177.0(5) . . . . ?
N4 C5 C6 N7 2.7(7) . . . . ?
O1 C5 C6 C8 2.3(9) . . . . ?
N4 C5 C6 C8 -178.0(5) . . . . ?
C8 C6 N7 C11 -1.4(8) . . . . ?
C5 C6 N7 C11 178.0(5) . . . . ?
N7 C6 C8 C9 2.0(9) . . . . ?
C5 C6 C8 C9 -177.3(5) . . . . ?
C6 C8 C9 C10 -0.3(9) . . . . ?
C8 C9 C10 C11 -1.8(9) . . . . ?
C6 N7 C11 C10 -0.9(8) . . . . ?
C6 N7 C11 C12 -179.7(5) . . . . ?
C9 C10 C11 N7 2.5(9) . . . . ?
C9 C10 C11 C12 -178.8(6) . . . . ?
N7 C11 C12 O2 169.1(5) . . . . ?
C10 C11 C12 O2 -9.6(9) . . . . ?
N7 C11 C12 N13 -8.6(8) . . . . ?
C10 C11 C12 N13 172.6(5) . . . . ?
O2 C12 N13 C14 -10.5(9) . . . . ?
C11 C12 N13 C14 167.2(5) . . . . ?
C12 N13 C14 C15 -85.1(7) . . . . ?
N13 C14 C15 N16 -68.3(7) . . . . ?
C14 C15 N16 C32 -143.7(5) . . . . ?
C14 C15 N16 C17 86.1(6) . . . . ?
C32 N16 C17 C18 -54.3(7) . . . . ?
C15 N16 C17 C18 74.4(6) . . . . ?
N16 C17 C18 N19 -165.3(5) . . . . ?
C17 C18 N19 C20 96.8(7) . . . . ?
C18 N19 C20 O3 10.8(9) . . . . ?
C18 N19 C20 C21 -165.7(5) . . . . ?
O3 C20 C21 N22 -168.7(5) . . . . ?
N19 C20 C21 N22 7.9(8) . . . . ?
O3 C20 C21 C23 8.3(9) . . . . ?
N19 C20 C21 C23 -175.1(6) . . . . ?
C23 C21 N22 C26 -0.8(9) . . . . ?
C20 C21 N22 C26 176.2(5) . . . . ?
N22 C21 C23 C24 1.3(9) . . . . ?
C20 C21 C23 C24 -175.5(6) . . . . ?
C21 C23 C24 C25 -0.5(9) . . . . ?
C23 C24 C25 C26 -0.7(10) . . . . ?
C21 N22 C26 C25 -0.5(9) . . . . ?
C21 N22 C26 C27 -179.0(5) . . . . ?
C24 C25 C26 N22 1.3(10) . . . . ?
C24 C25 C26 C27 179.7(6) . . . . ?
N22 C26 C27 O4 171.9(6) . . . . ?
C25 C26 C27 O4 -6.7(9) . . . . ?
N22 C26 C27 N28 -7.9(8) . . . . ?
C25 C26 C27 N28 173.5(6) . . . . ?
O4 C27 N28 C29 -0.2(9) . . . . ?
C26 C27 N28 C29 179.6(5) . . . . ?
C27 N28 C29 C30 -88.1(7) . . . . ?
C2 N1 C30 C29 71.0(7) . . . . ?
C31 N1 C30 C29 -162.2(5) . . . . ?
N28 C29 C30 N1 -69.8(7) . . . . ?
C2 N1 C31 C32 -162.5(5) . . . 2_666 ?
C30 N1 C31 C32 68.2(7) . . . 2_666 ?
C15 N16 C32 C31 175.4(5) . . . 2_666 ?
C17 N16 C32 C31 -55.3(6) . . . 2_666 ?
